iterations/neb0_image05_iter149_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:26:08
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.230 0.483- 5 1.65 6 1.65
2 0.535 0.491 0.466- 6 1.66 8 1.66
3 0.307 0.364 0.654- 5 1.63 7 1.66
4 0.256 0.583 0.517- 18 0.98 7 1.65
5 0.332 0.228 0.567- 10 1.49 9 1.51 3 1.63 1 1.65
6 0.596 0.338 0.456- 11 1.49 12 1.51 1 1.65 2 1.66
7 0.263 0.523 0.670- 13 1.49 14 1.50 4 1.65 3 1.66
8 0.540 0.655 0.437- 17 1.47 16 1.53 15 1.53 2 1.66
9 0.334 0.111 0.663- 5 1.51
10 0.224 0.207 0.466- 5 1.49
11 0.650 0.307 0.320- 6 1.49
12 0.702 0.318 0.562- 6 1.51
13 0.128 0.530 0.733- 7 1.49
14 0.371 0.587 0.753- 7 1.50
15 0.443 0.756 0.496- 8 1.53
16 0.517 0.660 0.286- 8 1.53
17 0.667 0.704 0.490- 8 1.47
18 0.272 0.680 0.512- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474066320 0.230118190 0.483370130
0.534526100 0.491457070 0.466439660
0.307137830 0.363814390 0.653959570
0.255878460 0.583178920 0.516548460
0.331559780 0.227506220 0.567115830
0.596315470 0.338150840 0.455579940
0.262950050 0.523431540 0.670203040
0.540271040 0.654700350 0.436554450
0.334086220 0.111056310 0.662851330
0.223660130 0.207191700 0.465748170
0.650372630 0.306595570 0.320327110
0.701583800 0.317956920 0.562089540
0.128097050 0.529705580 0.733093000
0.370891370 0.586674440 0.753160360
0.442611100 0.756306340 0.496493170
0.516913020 0.660380900 0.285546480
0.667457240 0.704251030 0.490305330
0.271708410 0.680041610 0.511672530
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47406632 0.23011819 0.48337013
0.53452610 0.49145707 0.46643966
0.30713783 0.36381439 0.65395957
0.25587846 0.58317892 0.51654846
0.33155978 0.22750622 0.56711583
0.59631547 0.33815084 0.45557994
0.26295005 0.52343154 0.67020304
0.54027104 0.65470035 0.43655445
0.33408622 0.11105631 0.66285133
0.22366013 0.20719170 0.46574817
0.65037263 0.30659557 0.32032711
0.70158380 0.31795692 0.56208954
0.12809705 0.52970558 0.73309300
0.37089137 0.58667444 0.75316036
0.44261110 0.75630634 0.49649317
0.51691302 0.66038090 0.28554648
0.66745724 0.70425103 0.49030533
0.27170841 0.68004161 0.51167253
position of ions in cartesian coordinates (Angst):
4.74066320 2.30118190 4.83370130
5.34526100 4.91457070 4.66439660
3.07137830 3.63814390 6.53959570
2.55878460 5.83178920 5.16548460
3.31559780 2.27506220 5.67115830
5.96315470 3.38150840 4.55579940
2.62950050 5.23431540 6.70203040
5.40271040 6.54700350 4.36554450
3.34086220 1.11056310 6.62851330
2.23660130 2.07191700 4.65748170
6.50372630 3.06595570 3.20327110
7.01583800 3.17956920 5.62089540
1.28097050 5.29705580 7.33093000
3.70891370 5.86674440 7.53160360
4.42611100 7.56306340 4.96493170
5.16913020 6.60380900 2.85546480
6.67457240 7.04251030 4.90305330
2.71708410 6.80041610 5.11672530
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3635139E+03 (-0.1432906E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -2830.57468164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92348686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00809152
eigenvalues EBANDS = -271.02168906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.51393337 eV
energy without entropy = 363.52202490 energy(sigma->0) = 363.51663055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3627441E+03 (-0.3501280E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -2830.57468164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92348686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00262275
eigenvalues EBANDS = -633.77652260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.76981410 eV
energy without entropy = 0.76719135 energy(sigma->0) = 0.76893985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9588483E+02 (-0.9555642E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -2830.57468164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92348686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01796966
eigenvalues EBANDS = -729.67670060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.11501698 eV
energy without entropy = -95.13298665 energy(sigma->0) = -95.12100687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4379816E+01 (-0.4370398E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -2830.57468164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92348686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02815100
eigenvalues EBANDS = -734.06669787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.49483292 eV
energy without entropy = -99.52298392 energy(sigma->0) = -99.50421659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8691253E-01 (-0.8687444E-01)
number of electron 49.9999846 magnetization
augmentation part 2.6601996 magnetization
Broyden mixing:
rms(total) = 0.21834E+01 rms(broyden)= 0.21822E+01
rms(prec ) = 0.26931E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -2830.57468164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92348686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02762692
eigenvalues EBANDS = -734.15308632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.58174545 eV
energy without entropy = -99.60937237 energy(sigma->0) = -99.59095443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8414594E+01 (-0.3026368E+01)
number of electron 49.9999872 magnetization
augmentation part 2.1003578 magnetization
Broyden mixing:
rms(total) = 0.11429E+01 rms(broyden)= 0.11425E+01
rms(prec ) = 0.12759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
1.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -2932.00207829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53094771
PAW double counting = 3053.50872969 -2991.86887048
entropy T*S EENTRO = 0.02636197
eigenvalues EBANDS = -629.46748392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16715139 eV
energy without entropy = -91.19351336 energy(sigma->0) = -91.17593871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7720449E+00 (-0.1810217E+00)
number of electron 49.9999875 magnetization
augmentation part 2.0129691 magnetization
Broyden mixing:
rms(total) = 0.47695E+00 rms(broyden)= 0.47688E+00
rms(prec ) = 0.58447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
1.1515 1.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -2957.59038913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.53297641
PAW double counting = 4594.56759681 -4533.01691520
entropy T*S EENTRO = 0.02418560
eigenvalues EBANDS = -605.01780293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39510651 eV
energy without entropy = -90.41929211 energy(sigma->0) = -90.40316838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3733016E+00 (-0.5316781E-01)
number of electron 49.9999874 magnetization
augmentation part 2.0363660 magnetization
Broyden mixing:
rms(total) = 0.16805E+00 rms(broyden)= 0.16803E+00
rms(prec ) = 0.23254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
2.1966 1.0984 1.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -2972.48009259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71144006
PAW double counting = 5251.43944634 -5189.88189743
entropy T*S EENTRO = 0.02005455
eigenvalues EBANDS = -590.93599779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02180494 eV
energy without entropy = -90.04185948 energy(sigma->0) = -90.02848979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9346176E-01 (-0.1319269E-01)
number of electron 49.9999874 magnetization
augmentation part 2.0386345 magnetization
Broyden mixing:
rms(total) = 0.42661E-01 rms(broyden)= 0.42640E-01
rms(prec ) = 0.88690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
2.4234 1.0965 1.0965 1.5379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -2989.03412553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73344924
PAW double counting = 5540.00311099 -5478.50062954
entropy T*S EENTRO = 0.01820803
eigenvalues EBANDS = -575.25359830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92834318 eV
energy without entropy = -89.94655121 energy(sigma->0) = -89.93441252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8728742E-02 (-0.5316826E-02)
number of electron 49.9999874 magnetization
augmentation part 2.0276875 magnetization
Broyden mixing:
rms(total) = 0.33281E-01 rms(broyden)= 0.33267E-01
rms(prec ) = 0.56760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5697
2.3255 2.3255 0.9357 1.1309 1.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -2998.60041707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11643088
PAW double counting = 5570.85640560 -5509.36784853
entropy T*S EENTRO = 0.01718136
eigenvalues EBANDS = -566.04660861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91961444 eV
energy without entropy = -89.93679580 energy(sigma->0) = -89.92534156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3959288E-02 (-0.1015506E-02)
number of electron 49.9999874 magnetization
augmentation part 2.0323232 magnetization
Broyden mixing:
rms(total) = 0.12483E-01 rms(broyden)= 0.12479E-01
rms(prec ) = 0.32000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
2.6517 2.0598 0.9766 1.3173 1.1904 1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -2999.33661495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02411376
PAW double counting = 5501.51440600 -5439.98443846
entropy T*S EENTRO = 0.01667240
eigenvalues EBANDS = -565.26295441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92357373 eV
energy without entropy = -89.94024613 energy(sigma->0) = -89.92913119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2518707E-02 (-0.6062866E-03)
number of electron 49.9999874 magnetization
augmentation part 2.0351041 magnetization
Broyden mixing:
rms(total) = 0.14272E-01 rms(broyden)= 0.14267E-01
rms(prec ) = 0.24767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
2.7181 2.6239 0.9830 1.1441 1.1441 1.0504 1.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3002.10507799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10869191
PAW double counting = 5506.66644162 -5445.12666805
entropy T*S EENTRO = 0.01611174
eigenvalues EBANDS = -562.59083359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92609243 eV
energy without entropy = -89.94220418 energy(sigma->0) = -89.93146301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.2312113E-02 (-0.1879049E-03)
number of electron 49.9999874 magnetization
augmentation part 2.0325363 magnetization
Broyden mixing:
rms(total) = 0.76799E-02 rms(broyden)= 0.76775E-02
rms(prec ) = 0.15292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
3.6650 2.3924 2.3282 0.9571 1.0824 1.0824 1.0595 1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3003.23934906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11455692
PAW double counting = 5497.41667189 -5435.87624269
entropy T*S EENTRO = 0.01576229
eigenvalues EBANDS = -561.46504581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92840455 eV
energy without entropy = -89.94416683 energy(sigma->0) = -89.93365864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3647947E-02 (-0.1619596E-03)
number of electron 49.9999874 magnetization
augmentation part 2.0308989 magnetization
Broyden mixing:
rms(total) = 0.69648E-02 rms(broyden)= 0.69620E-02
rms(prec ) = 0.10163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
4.4199 2.4235 2.4235 1.1362 1.1362 1.0964 0.8783 0.9193 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3004.93604262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15698122
PAW double counting = 5510.07002077 -5448.52896761
entropy T*S EENTRO = 0.01528757
eigenvalues EBANDS = -559.81457375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93205249 eV
energy without entropy = -89.94734006 energy(sigma->0) = -89.93714835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1967950E-02 (-0.2895418E-04)
number of electron 49.9999874 magnetization
augmentation part 2.0306397 magnetization
Broyden mixing:
rms(total) = 0.51970E-02 rms(broyden)= 0.51965E-02
rms(prec ) = 0.75378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7354
4.9754 2.5078 2.5078 1.0709 1.0709 1.1822 1.1313 1.1313 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3005.23959283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15954194
PAW double counting = 5508.92351989 -5447.38356514
entropy T*S EENTRO = 0.01519031
eigenvalues EBANDS = -559.51435655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93402044 eV
energy without entropy = -89.94921076 energy(sigma->0) = -89.93908388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1713334E-02 (-0.8554510E-04)
number of electron 49.9999874 magnetization
augmentation part 2.0324003 magnetization
Broyden mixing:
rms(total) = 0.35359E-02 rms(broyden)= 0.35314E-02
rms(prec ) = 0.49972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8507
6.0877 2.8141 2.5789 1.7725 1.0396 1.0396 1.1123 1.1123 0.9764 0.9764
0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3005.19887527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14667141
PAW double counting = 5504.26331025 -5442.72047201
entropy T*S EENTRO = 0.01520731
eigenvalues EBANDS = -559.54681739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93573378 eV
energy without entropy = -89.95094109 energy(sigma->0) = -89.94080288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.8589681E-03 (-0.1130809E-04)
number of electron 49.9999874 magnetization
augmentation part 2.0324843 magnetization
Broyden mixing:
rms(total) = 0.27926E-02 rms(broyden)= 0.27923E-02
rms(prec ) = 0.35467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
6.3938 2.8881 2.4224 2.0013 1.0409 1.0409 1.1130 1.1130 1.0266 1.0266
0.9529 0.8200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3005.21200875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14284675
PAW double counting = 5504.15122029 -5442.60875282
entropy T*S EENTRO = 0.01517277
eigenvalues EBANDS = -559.53031291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93659274 eV
energy without entropy = -89.95176551 energy(sigma->0) = -89.94165033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3429870E-03 (-0.7079722E-05)
number of electron 49.9999874 magnetization
augmentation part 2.0324522 magnetization
Broyden mixing:
rms(total) = 0.14945E-02 rms(broyden)= 0.14940E-02
rms(prec ) = 0.19692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9451
7.0220 3.6448 2.5663 2.1758 1.7277 1.0851 1.0851 1.1112 1.1112 1.0013
1.0013 0.9176 0.8371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3005.17115871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13986811
PAW double counting = 5504.86474792 -5443.32202908
entropy T*S EENTRO = 0.01512292
eigenvalues EBANDS = -559.56872881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93693573 eV
energy without entropy = -89.95205865 energy(sigma->0) = -89.94197670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.3032642E-03 (-0.5535770E-05)
number of electron 49.9999874 magnetization
augmentation part 2.0319717 magnetization
Broyden mixing:
rms(total) = 0.49200E-03 rms(broyden)= 0.49073E-03
rms(prec ) = 0.69570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
7.4323 4.0527 2.5748 2.3146 1.5536 1.0557 1.0557 1.0992 1.0992 1.1103
1.1103 1.0074 0.8713 0.8200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3005.20474161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14221819
PAW double counting = 5508.02949147 -5446.48763456
entropy T*S EENTRO = 0.01509770
eigenvalues EBANDS = -559.53691212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93723900 eV
energy without entropy = -89.95233670 energy(sigma->0) = -89.94227156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5106040E-04 (-0.7185142E-06)
number of electron 49.9999874 magnetization
augmentation part 2.0319603 magnetization
Broyden mixing:
rms(total) = 0.49248E-03 rms(broyden)= 0.49227E-03
rms(prec ) = 0.64312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9549
7.7456 4.1647 2.5624 2.2241 2.0382 1.1036 1.1036 1.1215 1.1215 1.2449
1.2449 1.0175 0.8811 0.8746 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3005.19056954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14142339
PAW double counting = 5507.56633242 -5446.02441776
entropy T*S EENTRO = 0.01510779
eigenvalues EBANDS = -559.55040828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93729006 eV
energy without entropy = -89.95239784 energy(sigma->0) = -89.94232599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.5667105E-04 (-0.9309403E-06)
number of electron 49.9999874 magnetization
augmentation part 2.0319423 magnetization
Broyden mixing:
rms(total) = 0.49528E-03 rms(broyden)= 0.49518E-03
rms(prec ) = 0.63181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9563
7.7983 4.4185 2.7355 2.7355 2.1061 1.4106 1.0660 1.0660 1.0917 1.0917
1.1330 1.1330 0.8921 0.8921 0.9103 0.8211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3005.19306380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14208781
PAW double counting = 5507.08271065 -5445.54093336
entropy T*S EENTRO = 0.01512303
eigenvalues EBANDS = -559.54851299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93734673 eV
energy without entropy = -89.95246976 energy(sigma->0) = -89.94238774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1205321E-04 (-0.3711588E-06)
number of electron 49.9999874 magnetization
augmentation part 2.0319459 magnetization
Broyden mixing:
rms(total) = 0.28180E-03 rms(broyden)= 0.28172E-03
rms(prec ) = 0.35695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9391
7.8359 4.5267 2.7361 2.7361 2.0656 1.7080 1.1187 1.1187 1.1871 1.1871
1.1138 1.1138 0.9688 0.9688 0.8846 0.8846 0.8106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3005.18261037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14156361
PAW double counting = 5506.73344510 -5445.19155324
entropy T*S EENTRO = 0.01512064
eigenvalues EBANDS = -559.55856645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93735878 eV
energy without entropy = -89.95247942 energy(sigma->0) = -89.94239899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.2373172E-05 (-0.5822944E-06)
number of electron 49.9999874 magnetization
augmentation part 2.0319459 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1032.47009073
-Hartree energ DENC = -3005.17724475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14116425
PAW double counting = 5506.66201685 -5445.11996123
entropy T*S EENTRO = 0.01510646
eigenvalues EBANDS = -559.56368466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93736115 eV
energy without entropy = -89.95246761 energy(sigma->0) = -89.94239664
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.5072 2 -79.6267 3 -79.5211 4 -79.6976 5 -92.9980
6 -93.1602 7 -93.1029 8 -93.0052 9 -39.4359 10 -39.4279
11 -39.7036 12 -39.4977 13 -39.6865 14 -39.7157 15 -39.9335
16 -39.5466 17 -39.8803 18 -43.8871
E-fermi : -5.5850 XC(G=0): -2.6276 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2539 2.00000
2 -23.8910 2.00000
3 -23.5095 2.00000
4 -23.1725 2.00000
5 -13.9192 2.00000
6 -13.3656 2.00000
7 -12.4800 2.00000
8 -11.3439 2.00000
9 -10.6146 2.00000
10 -9.8585 2.00000
11 -9.5443 2.00000
12 -9.1508 2.00000
13 -8.8326 2.00000
14 -8.6546 2.00000
15 -8.4012 2.00000
16 -8.1149 2.00000
17 -7.7389 2.00000
18 -7.6250 2.00000
19 -7.2503 2.00000
20 -6.9095 2.00000
21 -6.7902 2.00000
22 -6.4124 2.00000
23 -6.1796 2.00022
24 -6.0079 2.01087
25 -5.7493 1.99053
26 -0.1455 0.00000
27 -0.0689 0.00000
28 0.3784 0.00000
29 0.5632 0.00000
30 0.9691 0.00000
31 1.2053 0.00000
32 1.3094 0.00000
33 1.4237 0.00000
34 1.5983 0.00000
35 1.6608 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2544 2.00000
2 -23.8915 2.00000
3 -23.5100 2.00000
4 -23.1730 2.00000
5 -13.9194 2.00000
6 -13.3659 2.00000
7 -12.4806 2.00000
8 -11.3443 2.00000
9 -10.6140 2.00000
10 -9.8591 2.00000
11 -9.5437 2.00000
12 -9.1539 2.00000
13 -8.8323 2.00000
14 -8.6553 2.00000
15 -8.4010 2.00000
16 -8.1141 2.00000
17 -7.7398 2.00000
18 -7.6258 2.00000
19 -7.2511 2.00000
20 -6.9107 2.00000
21 -6.7918 2.00000
22 -6.4149 2.00000
23 -6.1805 2.00021
24 -6.0056 2.01132
25 -5.7540 2.00125
26 -0.1378 0.00000
27 0.1130 0.00000
28 0.4025 0.00000
29 0.6389 0.00000
30 0.8102 0.00000
31 1.0263 0.00000
32 1.2263 0.00000
33 1.3194 0.00000
34 1.4636 0.00000
35 1.6595 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2545 2.00000
2 -23.8916 2.00000
3 -23.5099 2.00000
4 -23.1729 2.00000
5 -13.9182 2.00000
6 -13.3659 2.00000
7 -12.4836 2.00000
8 -11.3448 2.00000
9 -10.6074 2.00000
10 -9.8600 2.00000
11 -9.5542 2.00000
12 -9.1512 2.00000
13 -8.8312 2.00000
14 -8.6525 2.00000
15 -8.4009 2.00000
16 -8.1133 2.00000
17 -7.7413 2.00000
18 -7.6271 2.00000
19 -7.2515 2.00000
20 -6.9054 2.00000
21 -6.7895 2.00000
22 -6.4114 2.00000
23 -6.1908 2.00016
24 -6.0088 2.01069
25 -5.7428 1.97425
26 -0.0941 0.00000
27 -0.0000 0.00000
28 0.3921 0.00000
29 0.6071 0.00000
30 0.7975 0.00000
31 0.9375 0.00000
32 1.2320 0.00000
33 1.3693 0.00000
34 1.6280 0.00000
35 1.6755 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2545 2.00000
2 -23.8915 2.00000
3 -23.5099 2.00000
4 -23.1730 2.00000
5 -13.9193 2.00000
6 -13.3658 2.00000
7 -12.4804 2.00000
8 -11.3445 2.00000
9 -10.6147 2.00000
10 -9.8591 2.00000
11 -9.5448 2.00000
12 -9.1513 2.00000
13 -8.8329 2.00000
14 -8.6549 2.00000
15 -8.4016 2.00000
16 -8.1155 2.00000
17 -7.7394 2.00000
18 -7.6261 2.00000
19 -7.2500 2.00000
20 -6.9100 2.00000
21 -6.7915 2.00000
22 -6.4130 2.00000
23 -6.1815 2.00021
24 -6.0075 2.01095
25 -5.7506 1.99360
26 -0.1467 0.00000
27 -0.0227 0.00000
28 0.5236 0.00000
29 0.6331 0.00000
30 0.6653 0.00000
31 1.2172 0.00000
32 1.2719 0.00000
33 1.3875 0.00000
34 1.6075 0.00000
35 1.6645 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2546 2.00000
2 -23.8915 2.00000
3 -23.5099 2.00000
4 -23.1729 2.00000
5 -13.9182 2.00000
6 -13.3659 2.00000
7 -12.4837 2.00000
8 -11.3446 2.00000
9 -10.6066 2.00000
10 -9.8603 2.00000
11 -9.5532 2.00000
12 -9.1540 2.00000
13 -8.8304 2.00000
14 -8.6526 2.00000
15 -8.4004 2.00000
16 -8.1120 2.00000
17 -7.7415 2.00000
18 -7.6271 2.00000
19 -7.2514 2.00000
20 -6.9058 2.00000
21 -6.7901 2.00000
22 -6.4131 2.00000
23 -6.1910 2.00016
24 -6.0055 2.01133
25 -5.7473 1.98566
26 -0.0876 0.00000
27 0.1932 0.00000
28 0.4780 0.00000
29 0.5200 0.00000
30 0.7994 0.00000
31 0.9546 0.00000
32 1.1568 0.00000
33 1.2917 0.00000
34 1.3808 0.00000
35 1.5096 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2545 2.00000
2 -23.8916 2.00000
3 -23.5098 2.00000
4 -23.1730 2.00000
5 -13.9182 2.00000
6 -13.3659 2.00000
7 -12.4836 2.00000
8 -11.3447 2.00000
9 -10.6073 2.00000
10 -9.8603 2.00000
11 -9.5542 2.00000
12 -9.1514 2.00000
13 -8.8312 2.00000
14 -8.6521 2.00000
15 -8.4008 2.00000
16 -8.1132 2.00000
17 -7.7412 2.00000
18 -7.6276 2.00000
19 -7.2503 2.00000
20 -6.9052 2.00000
21 -6.7898 2.00000
22 -6.4114 2.00000
23 -6.1919 2.00015
24 -6.0075 2.01094
25 -5.7435 1.97610
26 -0.0999 0.00000
27 0.0214 0.00000
28 0.4518 0.00000
29 0.6686 0.00000
30 0.8364 0.00000
31 0.9587 0.00000
32 1.2479 0.00000
33 1.2901 0.00000
34 1.4402 0.00000
35 1.5528 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2545 2.00000
2 -23.8915 2.00000
3 -23.5099 2.00000
4 -23.1729 2.00000
5 -13.9194 2.00000
6 -13.3659 2.00000
7 -12.4805 2.00000
8 -11.3443 2.00000
9 -10.6138 2.00000
10 -9.8594 2.00000
11 -9.5437 2.00000
12 -9.1541 2.00000
13 -8.8322 2.00000
14 -8.6551 2.00000
15 -8.4012 2.00000
16 -8.1141 2.00000
17 -7.7397 2.00000
18 -7.6259 2.00000
19 -7.2500 2.00000
20 -6.9104 2.00000
21 -6.7917 2.00000
22 -6.4146 2.00000
23 -6.1818 2.00020
24 -6.0042 2.01159
25 -5.7546 2.00260
26 -0.1433 0.00000
27 0.1204 0.00000
28 0.5322 0.00000
29 0.7935 0.00000
30 0.8219 0.00000
31 0.8716 0.00000
32 1.1833 0.00000
33 1.2859 0.00000
34 1.3760 0.00000
35 1.6083 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2541 2.00000
2 -23.8911 2.00000
3 -23.5094 2.00000
4 -23.1726 2.00000
5 -13.9181 2.00000
6 -13.3657 2.00000
7 -12.4835 2.00000
8 -11.3441 2.00000
9 -10.6062 2.00000
10 -9.8601 2.00000
11 -9.5529 2.00000
12 -9.1538 2.00000
13 -8.8301 2.00000
14 -8.6520 2.00000
15 -8.4001 2.00000
16 -8.1116 2.00000
17 -7.7409 2.00000
18 -7.6270 2.00000
19 -7.2500 2.00000
20 -6.9051 2.00000
21 -6.7894 2.00000
22 -6.4124 2.00000
23 -6.1919 2.00015
24 -6.0036 2.01171
25 -5.7471 1.98514
26 -0.0959 0.00000
27 0.1890 0.00000
28 0.5115 0.00000
29 0.5752 0.00000
30 0.9766 0.00000
31 1.0577 0.00000
32 1.1060 0.00000
33 1.1884 0.00000
34 1.3189 0.00000
35 1.5578 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.649 -16.722 -0.048 -0.027 0.009 0.061 0.033 -0.011
-16.722 20.516 0.061 0.034 -0.011 -0.077 -0.043 0.014
-0.048 0.061 -10.228 0.009 -0.045 12.631 -0.012 0.060
-0.027 0.034 0.009 -10.211 0.053 -0.012 12.607 -0.070
0.009 -0.011 -0.045 0.053 -10.303 0.060 -0.070 12.731
0.061 -0.077 12.631 -0.012 0.060 -15.516 0.017 -0.080
0.033 -0.043 -0.012 12.607 -0.070 0.017 -15.485 0.095
-0.011 0.014 0.060 -0.070 12.731 -0.080 0.095 -15.651
total augmentation occupancy for first ion, spin component: 1
2.988 0.560 0.167 0.089 -0.033 0.068 0.036 -0.013
0.560 0.138 0.159 0.086 -0.029 0.031 0.017 -0.006
0.167 0.159 2.279 -0.024 0.087 0.295 -0.014 0.062
0.089 0.086 -0.024 2.262 -0.095 -0.014 0.274 -0.071
-0.033 -0.029 0.087 -0.095 2.433 0.062 -0.071 0.400
0.068 0.031 0.295 -0.014 0.062 0.043 -0.004 0.017
0.036 0.017 -0.014 0.274 -0.071 -0.004 0.038 -0.020
-0.013 -0.006 0.062 -0.071 0.400 0.017 -0.020 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 302.74680 1226.64288 -496.92172 -67.78740 -87.66925 -515.26241
Hartree 1050.48708 1588.72812 365.98173 -53.81174 -71.24211 -368.19553
E(xc) -203.90170 -202.73639 -204.13412 0.02860 -0.05314 -0.33896
Local -1947.32496 -3351.10035 -464.34288 122.74456 156.96320 872.05163
n-local 15.75553 15.46450 16.33660 -0.38174 0.94917 1.13854
augment 8.18558 5.50363 8.04592 0.00161 -0.06224 0.31630
Kinetic 763.84836 703.02167 763.30253 1.00928 -0.39851 9.48932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6702492 -6.9428929 -4.1988890 1.8031648 -1.5128886 -0.8011117
in kB -4.2782127 -11.1237456 -6.7273648 2.8889897 -2.4239158 -1.2835230
external PRESSURE = -7.3764410 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.563E+02 0.197E+03 0.801E+02 0.599E+02 -.217E+03 -.910E+02 -.349E+01 0.200E+02 0.110E+02 0.127E-04 0.238E-03 0.227E-03
-.887E+02 -.614E+02 0.383E+02 0.760E+02 0.587E+02 -.317E+02 0.128E+02 0.271E+01 -.641E+01 0.102E-02 0.229E-03 -.449E-03
0.725E+02 0.677E+02 -.173E+03 -.688E+02 -.704E+02 0.187E+03 -.394E+01 0.315E+01 -.141E+02 -.680E-04 -.866E-04 0.461E-03
0.149E+03 -.909E+02 0.116E+03 -.156E+03 0.649E+02 -.143E+03 0.712E+01 0.267E+02 0.277E+02 -.469E-03 -.194E-03 -.419E-03
0.989E+02 0.153E+03 -.127E+02 -.102E+03 -.156E+03 0.121E+02 0.254E+01 0.221E+01 0.522E+00 -.385E-03 0.407E-03 0.615E-03
-.172E+03 0.545E+02 0.535E+02 0.175E+03 -.564E+02 -.539E+02 -.351E+01 0.195E+01 0.868E+00 0.111E-02 -.153E-02 -.199E-03
0.754E+02 -.825E+02 -.159E+03 -.761E+02 0.846E+02 0.161E+03 0.103E+01 -.330E+01 -.131E+01 -.823E-04 -.109E-03 -.242E-03
-.546E+02 -.148E+03 0.512E+02 0.578E+02 0.152E+03 -.536E+02 -.356E+01 -.383E+01 0.145E+01 0.120E-03 0.227E-02 -.431E-03
0.751E+01 0.411E+02 -.304E+02 -.740E+01 -.432E+02 0.322E+02 -.394E-01 0.236E+01 -.194E+01 -.113E-04 -.341E-04 0.472E-04
0.409E+02 0.222E+02 0.296E+02 -.432E+02 -.225E+02 -.316E+02 0.224E+01 0.433E+00 0.214E+01 0.144E-04 0.322E-04 0.277E-04
-.293E+02 0.147E+02 0.443E+02 0.304E+02 -.152E+02 -.472E+02 -.114E+01 0.721E+00 0.287E+01 0.330E-04 0.100E-04 -.185E-04
-.441E+02 0.121E+02 -.259E+02 0.460E+02 -.124E+02 0.277E+02 -.210E+01 0.433E+00 -.215E+01 0.394E-04 0.125E-04 0.782E-05
0.433E+02 -.916E+01 -.310E+02 -.462E+02 0.929E+01 0.325E+02 0.289E+01 -.116E+00 -.131E+01 -.167E-04 0.273E-04 0.610E-04
-.195E+02 -.265E+02 -.439E+02 0.216E+02 0.279E+02 0.455E+02 -.225E+01 -.123E+01 -.172E+01 -.136E-04 0.528E-04 0.835E-04
0.429E+01 -.409E+02 -.517E+01 -.578E+01 0.423E+02 0.623E+01 0.161E+01 -.202E+01 -.104E+01 0.421E-04 0.209E-04 -.176E-04
-.222E+01 -.171E+02 0.461E+02 0.203E+01 0.174E+02 -.484E+02 0.497E+00 -.261E-01 0.287E+01 0.199E-05 0.103E-03 -.415E-04
-.384E+02 -.261E+02 -.886E+01 0.417E+02 0.274E+02 0.999E+01 -.278E+01 -.110E+01 -.125E+01 -.631E-04 0.364E-04 -.163E-04
0.695E+01 -.101E+03 0.125E+02 -.580E+01 0.108E+03 -.133E+02 -.126E+01 -.779E+01 0.635E+00 -.726E-04 -.416E-03 0.492E-05
-----------------------------------------------------------------------------------------------
-.664E+01 -.412E+02 -.187E+02 0.119E-12 0.568E-13 -.675E-13 0.665E+01 0.412E+02 0.187E+02 0.121E-02 0.106E-02 -.300E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74066 2.30118 4.83370 0.078142 0.308225 0.139568
5.34526 4.91457 4.66440 0.187871 0.054074 0.226102
3.07138 3.63814 6.53960 -0.290540 0.455203 0.194407
2.55878 5.83179 5.16548 -0.180644 0.753063 0.008042
3.31560 2.27506 5.67116 -0.072926 -0.356285 -0.057271
5.96315 3.38151 4.55580 -0.230857 0.037685 0.449917
2.62950 5.23432 6.70203 0.362376 -1.175825 0.028631
5.40271 6.54700 4.36554 -0.370758 -0.288779 -0.946067
3.34086 1.11056 6.62851 0.068825 0.268609 -0.163361
2.23660 2.07192 4.65748 -0.000578 0.079715 0.084828
6.50373 3.06596 3.20327 -0.034198 0.176337 0.009778
7.01584 3.17957 5.62090 -0.207944 0.146338 -0.261548
1.28097 5.29706 7.33093 0.073955 0.014258 0.103582
3.70891 5.86674 7.53160 -0.227665 0.114422 -0.102686
4.42611 7.56306 4.96493 0.124212 -0.641747 0.009901
5.16913 6.60381 2.85546 0.305884 0.313631 0.560452
6.67457 7.04251 4.90305 0.520479 0.139803 -0.118329
2.71708 6.80042 5.11673 -0.105633 -0.398727 -0.165946
-----------------------------------------------------------------------------------
total drift: 0.006670 0.019754 0.003610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9373611540 eV
energy without entropy= -89.9524676120 energy(sigma->0) = -89.94239664
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.960 0.005 4.204
2 1.231 2.968 0.004 4.203
3 1.232 2.975 0.004 4.211
4 1.250 2.938 0.011 4.199
5 0.669 0.948 0.305 1.922
6 0.668 0.936 0.293 1.898
7 0.675 0.950 0.291 1.915
8 0.681 0.950 0.198 1.829
9 0.150 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.149 0.001 0.000 0.150
13 0.152 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.148 0.001 0.000 0.149
16 0.146 0.001 0.000 0.147
17 0.154 0.001 0.000 0.154
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.15 15.64 1.11 25.90
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.182
User time (sec): 162.238
System time (sec): 0.944
Elapsed time (sec): 163.508
Maximum memory used (kb): 889312.
Average memory used (kb): N/A
Minor page faults: 176280
Major page faults: 0
Voluntary context switches: 4956